USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 130 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 60 CYS SG : rot 49:sc= 0.115 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot -57:sc= 1.12 USER MOD Single : A 68 CYS SG : rot 180:sc= -1.13 USER MOD Single : A 73 CYS SG : rot 180:sc= 0 USER MOD Single : A 74 ASN :FLIP amide:sc= -8.28! C(o=-17!,f=-8.3!) USER MOD Single : A 75 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 76 CYS SG : rot 11:sc= 0.548 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 65.783 -2.191 -12.149 1.00 1.00 N ATOM 878 CA GLY A 59 64.929 -1.803 -10.988 1.00 1.00 C ATOM 879 C GLY A 59 65.054 -2.853 -9.883 1.00 1.00 C ATOM 880 O GLY A 59 64.561 -3.957 -10.004 1.00 1.00 O ATOM 0 HA2 GLY A 59 65.233 -0.826 -10.611 1.00 1.00 H new ATOM 0 HA3 GLY A 59 63.889 -1.714 -11.303 1.00 1.00 H new ATOM 884 N CYS A 60 65.707 -2.518 -8.804 1.00 1.00 N ATOM 885 CA CYS A 60 65.859 -3.496 -7.691 1.00 1.00 C ATOM 886 C CYS A 60 64.513 -3.677 -6.986 1.00 1.00 C ATOM 887 O CYS A 60 64.062 -2.816 -6.257 1.00 1.00 O ATOM 888 CB CYS A 60 66.895 -2.976 -6.691 1.00 1.00 C ATOM 889 SG CYS A 60 66.654 -1.200 -6.442 1.00 1.00 S ATOM 0 H CYS A 60 66.142 -1.609 -8.645 1.00 1.00 H new ATOM 0 HA CYS A 60 66.192 -4.454 -8.091 1.00 1.00 H new ATOM 0 HB2 CYS A 60 66.797 -3.504 -5.742 1.00 1.00 H new ATOM 0 HB3 CYS A 60 67.902 -3.169 -7.061 1.00 1.00 H new ATOM 0 HG CYS A 60 65.397 -0.961 -6.210 1.00 1.00 H new ATOM 894 N GLY A 61 63.867 -4.791 -7.199 1.00 1.00 N ATOM 895 CA GLY A 61 62.548 -5.026 -6.545 1.00 1.00 C ATOM 896 C GLY A 61 62.648 -4.708 -5.052 1.00 1.00 C ATOM 897 O GLY A 61 62.463 -3.583 -4.634 1.00 1.00 O ATOM 0 H GLY A 61 64.196 -5.549 -7.798 1.00 1.00 H new ATOM 0 HA2 GLY A 61 61.785 -4.401 -7.009 1.00 1.00 H new ATOM 0 HA3 GLY A 61 62.241 -6.062 -6.686 1.00 1.00 H new ATOM 901 N THR A 62 62.935 -5.693 -4.244 1.00 1.00 N ATOM 902 CA THR A 62 63.042 -5.448 -2.777 1.00 1.00 C ATOM 903 C THR A 62 64.448 -4.945 -2.442 1.00 1.00 C ATOM 904 O THR A 62 65.388 -5.710 -2.359 1.00 1.00 O ATOM 905 CB THR A 62 62.777 -6.754 -2.023 1.00 1.00 C ATOM 906 OG1 THR A 62 63.395 -6.694 -0.745 1.00 1.00 O ATOM 907 CG2 THR A 62 63.352 -7.929 -2.816 1.00 1.00 C ATOM 0 H THR A 62 63.100 -6.656 -4.536 1.00 1.00 H new ATOM 0 HA THR A 62 62.308 -4.698 -2.480 1.00 1.00 H new ATOM 0 HB THR A 62 61.703 -6.893 -1.901 1.00 1.00 H new ATOM 0 HG1 THR A 62 63.225 -7.529 -0.260 1.00 1.00 H new ATOM 0 HG21 THR A 62 63.163 -8.858 -2.278 1.00 1.00 H new ATOM 0 HG22 THR A 62 62.877 -7.974 -3.796 1.00 1.00 H new ATOM 0 HG23 THR A 62 64.426 -7.794 -2.939 1.00 1.00 H new ATOM 915 N ASP A 63 64.600 -3.664 -2.244 1.00 1.00 N ATOM 916 CA ASP A 63 65.945 -3.116 -1.911 1.00 1.00 C ATOM 917 C ASP A 63 66.337 -3.547 -0.495 1.00 1.00 C ATOM 918 O ASP A 63 66.949 -2.800 0.243 1.00 1.00 O ATOM 919 CB ASP A 63 65.906 -1.588 -1.985 1.00 1.00 C ATOM 920 CG ASP A 63 64.783 -1.062 -1.089 1.00 1.00 C ATOM 921 OD1 ASP A 63 63.726 -1.671 -1.078 1.00 1.00 O ATOM 922 OD2 ASP A 63 64.999 -0.058 -0.430 1.00 1.00 O ATOM 0 H ASP A 63 63.851 -2.974 -2.298 1.00 1.00 H new ATOM 0 HA ASP A 63 66.678 -3.497 -2.623 1.00 1.00 H new ATOM 0 HB2 ASP A 63 66.863 -1.173 -1.668 1.00 1.00 H new ATOM 0 HB3 ASP A 63 65.745 -1.267 -3.014 1.00 1.00 H new ATOM 927 N ILE A 64 65.989 -4.747 -0.108 1.00 1.00 N ATOM 928 CA ILE A 64 66.339 -5.228 1.262 1.00 1.00 C ATOM 929 C ILE A 64 66.776 -6.691 1.190 1.00 1.00 C ATOM 930 O ILE A 64 67.380 -7.212 2.106 1.00 1.00 O ATOM 931 CB ILE A 64 65.111 -5.115 2.172 1.00 1.00 C ATOM 932 CG1 ILE A 64 64.914 -3.654 2.581 1.00 1.00 C ATOM 933 CG2 ILE A 64 65.321 -5.970 3.423 1.00 1.00 C ATOM 934 CD1 ILE A 64 65.770 -3.348 3.812 1.00 1.00 C ATOM 0 H ILE A 64 65.477 -5.416 -0.683 1.00 1.00 H new ATOM 0 HA ILE A 64 67.150 -4.621 1.663 1.00 1.00 H new ATOM 0 HB ILE A 64 64.229 -5.466 1.637 1.00 1.00 H new ATOM 0 HG12 ILE A 64 65.192 -2.995 1.759 1.00 1.00 H new ATOM 0 HG13 ILE A 64 63.863 -3.465 2.800 1.00 1.00 H new ATOM 0 HG21 ILE A 64 64.447 -5.889 4.070 1.00 1.00 H new ATOM 0 HG22 ILE A 64 65.463 -7.011 3.133 1.00 1.00 H new ATOM 0 HG23 ILE A 64 66.203 -5.620 3.959 1.00 1.00 H new ATOM 0 HD11 ILE A 64 65.630 -2.307 4.103 1.00 1.00 H new ATOM 0 HD12 ILE A 64 65.471 -3.998 4.634 1.00 1.00 H new ATOM 0 HD13 ILE A 64 66.820 -3.520 3.577 1.00 1.00 H new ATOM 946 N THR A 65 66.465 -7.355 0.109 1.00 1.00 N ATOM 947 CA THR A 65 66.844 -8.793 -0.041 1.00 1.00 C ATOM 948 C THR A 65 66.730 -9.509 1.309 1.00 1.00 C ATOM 949 O THR A 65 67.494 -10.403 1.612 1.00 1.00 O ATOM 950 CB THR A 65 68.280 -8.902 -0.575 1.00 1.00 C ATOM 951 OG1 THR A 65 68.640 -10.272 -0.683 1.00 1.00 O ATOM 952 CG2 THR A 65 69.238 -8.194 0.384 1.00 1.00 C ATOM 0 H THR A 65 65.960 -6.960 -0.684 1.00 1.00 H new ATOM 0 HA THR A 65 66.165 -9.267 -0.750 1.00 1.00 H new ATOM 0 HB THR A 65 68.340 -8.432 -1.557 1.00 1.00 H new ATOM 0 HG1 THR A 65 68.546 -10.705 0.191 1.00 1.00 H new ATOM 0 HG21 THR A 65 70.257 -8.272 0.004 1.00 1.00 H new ATOM 0 HG22 THR A 65 68.961 -7.143 0.465 1.00 1.00 H new ATOM 0 HG23 THR A 65 69.181 -8.662 1.367 1.00 1.00 H new ATOM 960 N VAL A 66 65.777 -9.118 2.116 1.00 1.00 N ATOM 961 CA VAL A 66 65.597 -9.761 3.453 1.00 1.00 C ATOM 962 C VAL A 66 66.804 -9.445 4.339 1.00 1.00 C ATOM 963 O VAL A 66 66.666 -9.157 5.511 1.00 1.00 O ATOM 964 CB VAL A 66 65.461 -11.280 3.292 1.00 1.00 C ATOM 965 CG1 VAL A 66 64.868 -11.878 4.569 1.00 1.00 C ATOM 966 CG2 VAL A 66 64.538 -11.585 2.111 1.00 1.00 C ATOM 0 H VAL A 66 65.111 -8.375 1.904 1.00 1.00 H new ATOM 0 HA VAL A 66 64.691 -9.371 3.917 1.00 1.00 H new ATOM 0 HB VAL A 66 66.443 -11.716 3.109 1.00 1.00 H new ATOM 0 HG11 VAL A 66 64.771 -12.958 4.454 1.00 1.00 H new ATOM 0 HG12 VAL A 66 65.524 -11.660 5.412 1.00 1.00 H new ATOM 0 HG13 VAL A 66 63.885 -11.443 4.752 1.00 1.00 H new ATOM 0 HG21 VAL A 66 64.440 -12.664 1.995 1.00 1.00 H new ATOM 0 HG22 VAL A 66 63.556 -11.149 2.295 1.00 1.00 H new ATOM 0 HG23 VAL A 66 64.959 -11.159 1.200 1.00 1.00 H new ATOM 976 N ILE A 67 67.985 -9.491 3.785 1.00 1.00 N ATOM 977 CA ILE A 67 69.207 -9.188 4.584 1.00 1.00 C ATOM 978 C ILE A 67 70.115 -8.267 3.770 1.00 1.00 C ATOM 979 O ILE A 67 70.946 -8.716 3.005 1.00 1.00 O ATOM 980 CB ILE A 67 69.950 -10.488 4.900 1.00 1.00 C ATOM 981 CG1 ILE A 67 69.094 -11.350 5.831 1.00 1.00 C ATOM 982 CG2 ILE A 67 71.279 -10.164 5.586 1.00 1.00 C ATOM 983 CD1 ILE A 67 69.684 -12.759 5.909 1.00 1.00 C ATOM 0 H ILE A 67 68.157 -9.727 2.808 1.00 1.00 H new ATOM 0 HA ILE A 67 68.925 -8.701 5.517 1.00 1.00 H new ATOM 0 HB ILE A 67 70.142 -11.030 3.974 1.00 1.00 H new ATOM 0 HG12 ILE A 67 69.057 -10.904 6.825 1.00 1.00 H new ATOM 0 HG13 ILE A 67 68.069 -11.394 5.463 1.00 1.00 H new ATOM 0 HG21 ILE A 67 71.808 -11.090 5.811 1.00 1.00 H new ATOM 0 HG22 ILE A 67 71.889 -9.549 4.925 1.00 1.00 H new ATOM 0 HG23 ILE A 67 71.088 -9.621 6.512 1.00 1.00 H new ATOM 0 HD11 ILE A 67 69.074 -13.373 6.572 1.00 1.00 H new ATOM 0 HD12 ILE A 67 69.698 -13.203 4.914 1.00 1.00 H new ATOM 0 HD13 ILE A 67 70.701 -12.707 6.297 1.00 1.00 H new ATOM 995 N CYS A 68 69.963 -6.981 3.925 1.00 1.00 N ATOM 996 CA CYS A 68 70.816 -6.031 3.156 1.00 1.00 C ATOM 997 C CYS A 68 72.046 -5.664 3.994 1.00 1.00 C ATOM 998 O CYS A 68 71.951 -5.471 5.190 1.00 1.00 O ATOM 999 CB CYS A 68 70.005 -4.769 2.840 1.00 1.00 C ATOM 1000 SG CYS A 68 70.296 -4.279 1.122 1.00 1.00 S ATOM 0 H CYS A 68 69.285 -6.546 4.551 1.00 1.00 H new ATOM 0 HA CYS A 68 71.141 -6.494 2.224 1.00 1.00 H new ATOM 0 HB2 CYS A 68 68.943 -4.956 3.001 1.00 1.00 H new ATOM 0 HB3 CYS A 68 70.292 -3.961 3.513 1.00 1.00 H new ATOM 0 HG CYS A 68 69.607 -3.210 0.853 1.00 1.00 H new ATOM 1005 N PRO A 69 73.199 -5.569 3.377 1.00 1.00 N ATOM 1006 CA PRO A 69 74.461 -5.221 4.086 1.00 1.00 C ATOM 1007 C PRO A 69 74.249 -4.189 5.200 1.00 1.00 C ATOM 1008 O PRO A 69 75.034 -4.093 6.123 1.00 1.00 O ATOM 1009 CB PRO A 69 75.332 -4.646 2.971 1.00 1.00 C ATOM 1010 CG PRO A 69 74.897 -5.365 1.734 1.00 1.00 C ATOM 1011 CD PRO A 69 73.433 -5.775 1.939 1.00 1.00 C ATOM 0 HA PRO A 69 74.899 -6.081 4.592 1.00 1.00 H new ATOM 0 HB2 PRO A 69 75.189 -3.570 2.873 1.00 1.00 H new ATOM 0 HB3 PRO A 69 76.391 -4.810 3.172 1.00 1.00 H new ATOM 0 HG2 PRO A 69 74.998 -4.722 0.860 1.00 1.00 H new ATOM 0 HG3 PRO A 69 75.521 -6.241 1.559 1.00 1.00 H new ATOM 0 HD2 PRO A 69 72.760 -5.166 1.335 1.00 1.00 H new ATOM 0 HD3 PRO A 69 73.266 -6.814 1.653 1.00 1.00 H new ATOM 1019 N TRP A 70 73.199 -3.416 5.124 1.00 1.00 N ATOM 1020 CA TRP A 70 72.951 -2.396 6.182 1.00 1.00 C ATOM 1021 C TRP A 70 72.470 -3.087 7.460 1.00 1.00 C ATOM 1022 O TRP A 70 71.859 -2.476 8.314 1.00 1.00 O ATOM 1023 CB TRP A 70 71.883 -1.409 5.706 1.00 1.00 C ATOM 1024 CG TRP A 70 71.867 -0.218 6.610 1.00 1.00 C ATOM 1025 CD1 TRP A 70 72.878 0.670 6.742 1.00 1.00 C ATOM 1026 CD2 TRP A 70 70.809 0.230 7.507 1.00 1.00 C ATOM 1027 NE1 TRP A 70 72.510 1.634 7.662 1.00 1.00 N ATOM 1028 CE2 TRP A 70 71.244 1.408 8.162 1.00 1.00 C ATOM 1029 CE3 TRP A 70 69.529 -0.264 7.812 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 70.434 2.070 9.088 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 68.714 0.398 8.742 1.00 1.00 C ATOM 1032 CH2 TRP A 70 69.164 1.562 9.379 1.00 1.00 C ATOM 0 H TRP A 70 72.505 -3.447 4.377 1.00 1.00 H new ATOM 0 HA TRP A 70 73.877 -1.859 6.386 1.00 1.00 H new ATOM 0 HB2 TRP A 70 72.090 -1.099 4.682 1.00 1.00 H new ATOM 0 HB3 TRP A 70 70.905 -1.889 5.702 1.00 1.00 H new ATOM 0 HD1 TRP A 70 73.820 0.632 6.215 1.00 1.00 H new ATOM 0 HE1 TRP A 70 73.102 2.417 7.938 1.00 1.00 H new ATOM 0 HE3 TRP A 70 69.170 -1.160 7.327 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 70.786 2.967 9.575 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 67.733 0.008 8.969 1.00 1.00 H new ATOM 0 HH2 TRP A 70 68.531 2.066 10.094 1.00 1.00 H new ATOM 1043 N GLU A 71 72.741 -4.356 7.600 1.00 1.00 N ATOM 1044 CA GLU A 71 72.302 -5.086 8.825 1.00 1.00 C ATOM 1045 C GLU A 71 73.350 -6.138 9.191 1.00 1.00 C ATOM 1046 O GLU A 71 73.830 -6.189 10.306 1.00 1.00 O ATOM 1047 CB GLU A 71 70.960 -5.772 8.557 1.00 1.00 C ATOM 1048 CG GLU A 71 69.843 -4.726 8.557 1.00 1.00 C ATOM 1049 CD GLU A 71 68.493 -5.421 8.371 1.00 1.00 C ATOM 1050 OE1 GLU A 71 68.375 -6.563 8.782 1.00 1.00 O ATOM 1051 OE2 GLU A 71 67.600 -4.799 7.820 1.00 1.00 O ATOM 0 H GLU A 71 73.248 -4.920 6.918 1.00 1.00 H new ATOM 0 HA GLU A 71 72.190 -4.382 9.649 1.00 1.00 H new ATOM 0 HB2 GLU A 71 70.989 -6.289 7.598 1.00 1.00 H new ATOM 0 HB3 GLU A 71 70.766 -6.526 9.320 1.00 1.00 H new ATOM 0 HG2 GLU A 71 69.851 -4.170 9.494 1.00 1.00 H new ATOM 0 HG3 GLU A 71 70.006 -4.004 7.756 1.00 1.00 H new ATOM 1058 N ALA A 72 73.710 -6.977 8.260 1.00 1.00 N ATOM 1059 CA ALA A 72 74.729 -8.024 8.550 1.00 1.00 C ATOM 1060 C ALA A 72 76.130 -7.406 8.532 1.00 1.00 C ATOM 1061 O ALA A 72 76.711 -7.123 9.560 1.00 1.00 O ATOM 1062 CB ALA A 72 74.648 -9.119 7.485 1.00 1.00 C ATOM 0 H ALA A 72 73.342 -6.983 7.309 1.00 1.00 H new ATOM 0 HA ALA A 72 74.535 -8.450 9.534 1.00 1.00 H new ATOM 0 HB1 ALA A 72 75.393 -9.887 7.695 1.00 1.00 H new ATOM 0 HB2 ALA A 72 73.654 -9.565 7.497 1.00 1.00 H new ATOM 0 HB3 ALA A 72 74.840 -8.686 6.503 1.00 1.00 H new ATOM 1068 N CYS A 73 76.677 -7.207 7.363 1.00 1.00 N ATOM 1069 CA CYS A 73 78.044 -6.622 7.259 1.00 1.00 C ATOM 1070 C CYS A 73 78.131 -5.347 8.102 1.00 1.00 C ATOM 1071 O CYS A 73 78.599 -5.364 9.223 1.00 1.00 O ATOM 1072 CB CYS A 73 78.341 -6.284 5.797 1.00 1.00 C ATOM 1073 SG CYS A 73 78.604 -7.813 4.865 1.00 1.00 S ATOM 0 H CYS A 73 76.233 -7.426 6.471 1.00 1.00 H new ATOM 0 HA CYS A 73 78.772 -7.345 7.626 1.00 1.00 H new ATOM 0 HB2 CYS A 73 77.512 -5.722 5.367 1.00 1.00 H new ATOM 0 HB3 CYS A 73 79.225 -5.649 5.732 1.00 1.00 H new ATOM 0 HG CYS A 73 78.854 -7.526 3.622 1.00 1.00 H new ATOM 1078 N ASN A 74 77.695 -4.240 7.563 1.00 1.00 N ATOM 1079 CA ASN A 74 77.759 -2.954 8.319 1.00 1.00 C ATOM 1080 C ASN A 74 79.219 -2.511 8.454 1.00 1.00 C ATOM 1081 O ASN A 74 79.620 -1.495 7.922 1.00 1.00 O ATOM 1082 CB ASN A 74 77.147 -3.135 9.712 1.00 1.00 C ATOM 1083 CG ASN A 74 75.945 -4.077 9.623 1.00 1.00 C ATOM 1084 OD1 ASN A 74 74.996 -3.825 8.763 1.00 1.00 O flip ATOM 1085 ND2 ASN A 74 75.868 -5.053 10.343 1.00 1.00 N flip ATOM 0 H ASN A 74 77.295 -4.170 6.627 1.00 1.00 H new ATOM 0 HA ASN A 74 77.196 -2.193 7.778 1.00 1.00 H new ATOM 0 HB2 ASN A 74 77.891 -3.541 10.398 1.00 1.00 H new ATOM 0 HB3 ASN A 74 76.837 -2.170 10.113 1.00 1.00 H new ATOM 0 HD21 ASN A 74 76.609 -5.251 11.015 1.00 1.00 H new ATOM 0 HD22 ASN A 74 75.062 -5.675 10.275 1.00 1.00 H new ATOM 1092 N HIS A 75 80.016 -3.263 9.164 1.00 1.00 N ATOM 1093 CA HIS A 75 81.448 -2.881 9.334 1.00 1.00 C ATOM 1094 C HIS A 75 82.292 -3.553 8.248 1.00 1.00 C ATOM 1095 O HIS A 75 83.245 -4.251 8.533 1.00 1.00 O ATOM 1096 CB HIS A 75 81.937 -3.333 10.712 1.00 1.00 C ATOM 1097 CG HIS A 75 81.369 -2.425 11.768 1.00 1.00 C ATOM 1098 ND1 HIS A 75 81.955 -1.211 12.093 1.00 1.00 N ATOM 1099 CD2 HIS A 75 80.267 -2.541 12.581 1.00 1.00 C ATOM 1100 CE1 HIS A 75 81.213 -0.648 13.063 1.00 1.00 C ATOM 1101 NE2 HIS A 75 80.174 -1.416 13.396 1.00 1.00 N ATOM 0 H HIS A 75 79.738 -4.125 9.633 1.00 1.00 H new ATOM 0 HA HIS A 75 81.545 -1.799 9.250 1.00 1.00 H new ATOM 0 HB2 HIS A 75 81.631 -4.362 10.899 1.00 1.00 H new ATOM 0 HB3 HIS A 75 83.026 -3.313 10.748 1.00 1.00 H new ATOM 0 HD2 HIS A 75 79.580 -3.375 12.587 1.00 1.00 H new ATOM 0 HE1 HIS A 75 81.431 0.308 13.516 1.00 1.00 H new ATOM 0 HE2 HIS A 75 79.462 -1.220 14.099 1.00 1.00 H new ATOM 1110 N CYS A 76 81.952 -3.345 7.006 1.00 1.00 N ATOM 1111 CA CYS A 76 82.737 -3.967 5.901 1.00 1.00 C ATOM 1112 C CYS A 76 83.853 -3.012 5.473 1.00 1.00 C ATOM 1113 O CYS A 76 84.894 -3.428 5.005 1.00 1.00 O ATOM 1114 CB CYS A 76 81.809 -4.245 4.714 1.00 1.00 C ATOM 1115 SG CYS A 76 82.780 -4.310 3.188 1.00 1.00 S ATOM 0 H CYS A 76 81.164 -2.771 6.708 1.00 1.00 H new ATOM 0 HA CYS A 76 83.176 -4.904 6.243 1.00 1.00 H new ATOM 0 HB2 CYS A 76 81.283 -5.188 4.863 1.00 1.00 H new ATOM 0 HB3 CYS A 76 81.051 -3.465 4.642 1.00 1.00 H new ATOM 0 HG CYS A 76 84.046 -4.336 3.480 1.00 1.00 H new ATOM 1120 N GLU A 77 83.644 -1.733 5.628 1.00 1.00 N ATOM 1121 CA GLU A 77 84.694 -0.754 5.227 1.00 1.00 C ATOM 1122 C GLU A 77 85.990 -1.052 5.985 1.00 1.00 C ATOM 1123 O GLU A 77 85.981 -1.310 7.172 1.00 1.00 O ATOM 1124 CB GLU A 77 84.225 0.664 5.558 1.00 1.00 C ATOM 1125 CG GLU A 77 85.094 1.676 4.810 1.00 1.00 C ATOM 1126 CD GLU A 77 84.763 1.629 3.317 1.00 1.00 C ATOM 1127 OE1 GLU A 77 83.745 2.184 2.938 1.00 1.00 O ATOM 1128 OE2 GLU A 77 85.534 1.038 2.578 1.00 1.00 O ATOM 0 H GLU A 77 82.793 -1.324 6.014 1.00 1.00 H new ATOM 0 HA GLU A 77 84.874 -0.836 4.155 1.00 1.00 H new ATOM 0 HB2 GLU A 77 83.179 0.788 5.276 1.00 1.00 H new ATOM 0 HB3 GLU A 77 84.288 0.838 6.632 1.00 1.00 H new ATOM 0 HG2 GLU A 77 84.920 2.679 5.200 1.00 1.00 H new ATOM 0 HG3 GLU A 77 86.149 1.451 4.967 1.00 1.00 H new ATOM 1135 N LEU A 78 87.106 -1.017 5.308 1.00 1.00 N ATOM 1136 CA LEU A 78 88.401 -1.295 5.991 1.00 1.00 C ATOM 1137 C LEU A 78 88.726 -0.144 6.945 1.00 1.00 C ATOM 1138 O LEU A 78 88.403 -0.185 8.116 1.00 1.00 O ATOM 1139 CB LEU A 78 89.516 -1.422 4.948 1.00 1.00 C ATOM 1140 CG LEU A 78 89.436 -2.793 4.275 1.00 1.00 C ATOM 1141 CD1 LEU A 78 89.787 -3.882 5.291 1.00 1.00 C ATOM 1142 CD2 LEU A 78 88.015 -3.022 3.755 1.00 1.00 C ATOM 0 H LEU A 78 87.176 -0.808 4.312 1.00 1.00 H new ATOM 0 HA LEU A 78 88.324 -2.226 6.552 1.00 1.00 H new ATOM 0 HB2 LEU A 78 89.421 -0.633 4.202 1.00 1.00 H new ATOM 0 HB3 LEU A 78 90.489 -1.295 5.424 1.00 1.00 H new ATOM 0 HG LEU A 78 90.140 -2.831 3.444 1.00 1.00 H new ATOM 0 HD11 LEU A 78 89.730 -4.859 4.811 1.00 1.00 H new ATOM 0 HD12 LEU A 78 90.798 -3.719 5.664 1.00 1.00 H new ATOM 0 HD13 LEU A 78 89.083 -3.844 6.122 1.00 1.00 H new ATOM 0 HD21 LEU A 78 87.956 -3.999 3.275 1.00 1.00 H new ATOM 0 HD22 LEU A 78 87.312 -2.984 4.587 1.00 1.00 H new ATOM 0 HD23 LEU A 78 87.763 -2.247 3.032 1.00 1.00 H new